Spectroscopic Characterization, Cyclic Voltammetry, Biological Investigations, MOE, and Gaussian Calculations of VO(II), Cu(II), and Cd(II) Heteroleptic Complexes

Abstract

A novel hydrazone ligand (o-H2BMP) N-(benzo­[d]­thiazol-2-yl)-3-oxo-3-(2-(1-(pyridin-2-yl)­ethylidene)­hydrazinyl)­propanamide alongside its Cu­(II), Cd­(II), and VO­(II) complexes were prepared and structurally characterized via various spectroscopic analyses (Fourier transform infrared spectroscopy, UV–visible spectroscopy, 1H/13C NMR spectroscopy, liquid chromatography coupled to mass spectrometry, and electron paramagnetic resonance spectroscopy) as well as by elemental analysis, thermal gravimetry analysis/differential thermal analysis, and magnetic moment measurements. Powder X-ray diffraction analysis was also performed for the free ligand and its metal complexes to determine the crystallographic structures and atomic spacing. It also provided information on unit cell dimensions and the average crystallite size. Furthermore, geometric optimization and computational studies were carried out by applying Gaussian (09) software based on density-functional theory coupled with the B3LYP functional and LANL2DZ/6-31+G­(d,p) mixed basis set to evaluate some distinct features such as molecular electrostatic potential, E HOMO, and E LUMO. Moreover, electrochemical measurements were performed for Cu­(II) in the absence/presence of the chelating agent to predict the effect of complexation interaction in the solution state study. As part of the biological examination, antioxidant and antimicrobial assays were conducted for each compound individually, in addition to cytotoxicity evaluations via MTT assays for all isolated complexes compared to the corresponding metal salts. The MOE (molecular operating environment) approach was also applied to model the interface between the isolated compounds and proteins that were expressed in breast cancer at the atomic level.

Design, preparation, physicochemical characterization, structural conformational, biological evaluation, and DNA interaction for some new benzimidazole complexes

“…The chemical potential (Pi) for the complexes had a negative value, indicating that these compounds do not spontaneously break down into their basic components 63 . According to the electrophilicity principle, the electrophilicity index (ω) is at its highest or minimum value when both chemical potential and hardness are at their minimum or maximum 64 . The compounds are listed in the following order based on their ω values: BIPCu > BIPVO > BIPPd > BIPAg > BIP.…”

“…63 According to the electrophilicity principle, the electrophilicity index (ω) is at its highest or minimum value when both chemical potential and hardness are at their minimum or maximum. 64 The compounds are listed in the following order based on their ω values: BIPCu > BIPVO > BIPPd > BIPAg > BIP. Compounds with a higher ω value are capable of creating a wide range of interactions with biomolecules like DNA.…”

Co(II), Mn(II), and Fe(III) complexes of water‐soluble hydrazone bearing 2‐nicotinoylhydrazineylidene moiety: Preparation, characterization, cyclic voltammetry, computational and biological studies

“…From the Co(II) and Mn(II) voltammograms, the shift of potential to new values and the decrease of both anodic and cathodic waves confirmed the effective coordination between those metal ions and the used Schiff base. The strength of the interaction between the Schiff base and metal ions to form the coordination compound is measured by the stability constants (β j ) which can be calculated as 44 : …”

An all-rounder aminoguanidine based ligand, its unusual anionic zinc(ii) and cadmium(ii) coordination complexes and their biological implications

“…17 The antioxidant capacity of the (H 5 Brsal-dag·HCl) ligand and its complexes were measured using DPPH radical scavenging methods, and usually, l -ascorbic acid (vitamin C) is utilized as a reference. 18 The percentage of inhibition was obtained from the equation…”